(3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

C16H17F2N3O — CID 159963425

IUPAC(3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILES[C-]#[N+]c1cc(F)cc([C@H]2CCN3CC(C)(C(C)F)C(=O)N23)c1
InChIInChI=1S/C16H17F2N3O/c1-10(17)16(2)9-20-5-4-14(21(20)15(16)22)11-6-12(18)8-13(7-11)19-3/h6-8,10,14H,4-5,9H2,1-2H3/t10?,14-,16?/m1/s1
InChIKeyCZLCKUHDMMUEMV-XHYCCTMSSA-N
MW305.33 g/mol
LogP3.24
Rot. Bonds2

About (3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

(3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 159963425) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is (3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name(3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID159963425
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILES[C-]#[N+]c1cc(F)cc([C@H]2CCN3CC(C)(C(C)F)C(=O)N23)c1
InChIInChI=1S/C16H17F2N3O/c1-10(17)16(2)9-20-5-4-14(21(20)15(16)22)11-6-12(18)8-13(7-11)19-3/h6-8,10,14H,4-5,9H2,1-2H3/t10?,14-,16?/m1/s1
InChIKeyCZLCKUHDMMUEMV-XHYCCTMSSA-N
XLogP3.24
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of (3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 159963425) is (3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for (3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for (3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is [C-]#[N+]c1cc(F)cc([C@H]2CCN3CC(C)(C(C)F)C(=O)N23)c1.
What is the InChIKey of (3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is CZLCKUHDMMUEMV-XHYCCTMSSA-N. The full InChI is InChI=1S/C16H17F2N3O/c1-10(17)16(2)9-20-5-4-14(21(20)15(16)22)11-6-12(18)8-13(7-11)19-3/h6-8,10,14H,4-5,9H2,1-2H3/t10?,14-,16?/m1/s1.
What are the key properties of (3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
(3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 305.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(1-fluoroethyl)-3-(3-fluoro-5-isocyanophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 159963425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).